| Online-Ressource |
Verfasst von: | Oosterbaan, Wibren [VerfasserIn]  |
| Havenith, Remco W. A. [VerfasserIn]  |
| Walree, Cornelis A. van [VerfasserIn]  |
| Jenneskens, Leonardus W. [VerfasserIn]  |
| Gleiter, Rolf [VerfasserIn]  |
| Kooijman, Huub [VerfasserIn]  |
| Spek, Anthony L. [VerfasserIn]  |
Titel: | The occurrence of through-bond orbital interactions in an α,ω donor-acceptor substituted bi(cyclohexylidene) and bi(cyclohexyl) |
Titelzusatz: | x-Ray diffraction, UV-Vis absorption and photoelectron spectroscopy, ab initio SCF-MO and natural bond orbital analyses |
Verf.angabe: | Wibren D. Oosterbaan, Remco W.A. Havenith, Cornelis A. van Walree, Leonardus W. Jenneskens, Rolf Gleiter, Huub Kooijman and Anthony L. Spek |
E-Jahr: | 2001 |
Jahr: | 11th June 2001 |
Umfang: | 9 S. |
Fussnoten: | Gesehen am 11.11.2020 |
Titel Quelle: | Enthalten in: Perkin / 2 |
Ort Quelle: | Cambridge [u.a.] : Royal Society of Chemistry, 1980 |
Jahr Quelle: | 2001 |
Band/Heft Quelle: | (2001), 7, Seite 1066-1074 |
ISSN Quelle: | 1364-5471 |
Abstract: | The ground state σ-π and π-π* interactions in 2-[4-(1-phenylpiperidin-4-ylidene)cyclohexylidene]malononitrile (1) and 2-[4-(1-phenylpiperidin-4-yl)cyclohexylidene]malononitrile (2) have been studied. Both the ionization potentials of 1 and 2, and ab initio RHF/6-31G calculations in combination with a natural bond orbital analysis show that the ground state through-bond interaction (TBI) between the 1-phenylpiperidine electron donor and the dicyanoethylene electron acceptor in 1 and 2 is distinct but small. The olefinic bond in 1 enhances the interaction between the 1-phenylpiperidine electron donor and the dicyanoethylene electron acceptor as compared to 2. The TBI between the N,N-dialkylanilino donor and the olefinic bond in 1 can be modulated by rotation of the phenyl group around the C-N bond. The solid state structures of 1 and 2 have been determined by single crystal X-ray diffraction. In the crystal intermolecular electron-donor-acceptor complexes are formed, which give rise to an intermolecular charge transfer absorption in the solid state. |
DOI: | doi:10.1039/B102410H |
URL: | Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.
Volltext ; Verlag: https://doi.org/10.1039/B102410H |
| Volltext: https://pubs.rsc.org/en/content/articlelanding/2001/p2/b102410h |
| DOI: https://doi.org/10.1039/B102410H |
Datenträger: | Online-Ressource |
Sprache: | eng |
K10plus-PPN: | 1738414116 |
Verknüpfungen: | → Zeitschrift |
¬The¬ occurrence of through-bond orbital interactions in an α,ω donor-acceptor substituted bi(cyclohexylidene) and bi(cyclohexyl) / Oosterbaan, Wibren [VerfasserIn]; 11th June 2001 (Online-Ressource)